==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-MAR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 04-SEP-09 3IXO . COMPND 2 MOLECULE: HIV-1 PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR A.ROBBINS,R.MCKENNA . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10054.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 137 69.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 6.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 71 35.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 3.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 31 15.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 14 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 6 3.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 2 2 3 0 0 3 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 1 A P 0 0 89 0, 0.0 198,-1.1 0, 0.0 2,-0.7 0.000 360.0 360.0 360.0 134.5 -43.5 92.5 30.3 2 2 A Q E -A 198 0A 140 196,-0.2 2,-0.5 194,-0.0 196,-0.2 -0.849 360.0-157.6 -92.5 118.6 -45.6 91.0 27.4 3 3 A I E -A 197 0A 37 194,-4.1 194,-3.1 -2,-0.7 2,-0.2 -0.859 6.2-153.9-106.1 126.4 -43.5 88.3 25.8 4 4 A T E -A 196 0A 68 -2,-0.5 3,-0.4 192,-0.2 192,-0.2 -0.580 15.0-135.4 -90.0 159.1 -44.0 87.1 22.2 5 5 A L S S+ 0 0 0 190,-0.6 186,-0.2 -2,-0.2 185,-0.1 0.187 74.8 106.2-104.7 17.4 -42.9 83.5 21.3 6 6 A W S S+ 0 0 171 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.799 93.6 34.4 -64.1 -23.2 -41.1 84.0 18.0 7 7 A Q S S- 0 0 160 -3,-0.4 0, 0.0 3,-0.0 0, 0.0 -0.874 110.8 -80.3-125.8 158.1 -38.0 83.4 20.2 8 8 A R - 0 0 141 -2,-0.3 2,-2.0 1,-0.1 119,-0.1 -0.342 50.5-112.5 -56.0 135.6 -37.5 81.1 23.2 9 9 A P + 0 0 2 0, 0.0 15,-3.0 0, 0.0 2,-0.2 -0.489 50.8 172.7 -76.1 79.5 -38.8 82.9 26.3 10 10 A L E +D 23 0B 88 -2,-2.0 2,-0.3 13,-0.2 13,-0.2 -0.604 7.2 179.3 -88.1 148.9 -35.5 83.5 28.1 11 11 A V E -D 22 0B 15 11,-1.5 11,-2.7 -2,-0.2 2,-0.5 -0.989 31.9-112.7-147.4 150.9 -35.3 85.6 31.3 12 12 A T E -D 21 0B 85 -2,-0.3 55,-2.3 9,-0.2 2,-0.4 -0.767 38.6-173.8 -86.8 124.5 -32.5 86.6 33.6 13 13 A V E -DE 20 66B 0 7,-3.0 7,-2.5 -2,-0.5 2,-0.5 -0.937 17.6-147.7-122.2 142.7 -32.9 85.0 37.1 14 14 A K E +DE 19 65B 102 51,-2.7 51,-2.0 -2,-0.4 2,-0.3 -0.947 28.5 160.7-110.0 125.5 -31.0 85.5 40.3 15 15 A I E > -D 18 0B 5 3,-2.4 3,-1.7 -2,-0.5 49,-0.1 -0.968 62.6 -5.5-148.2 127.9 -30.6 82.5 42.5 16 16 A G T 3 S- 0 0 42 47,-0.5 3,-0.1 -2,-0.3 48,-0.1 0.794 126.3 -57.2 61.9 30.6 -28.2 81.7 45.3 17 17 A G T 3 S+ 0 0 66 1,-0.3 -1,-0.3 0, 0.0 2,-0.3 0.359 118.9 103.8 83.2 -5.5 -26.1 84.8 44.7 18 18 A Q E < -D 15 0B 52 -3,-1.7 -3,-2.4 19,-0.1 2,-0.4 -0.728 65.4-129.1-110.4 158.5 -25.5 83.8 41.0 19 19 A L E +D 14 0B 121 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.889 33.0 160.4-110.6 136.1 -27.0 85.0 37.7 20 20 A R E -D 13 0B 61 -7,-2.5 -7,-3.0 -2,-0.4 2,-0.4 -0.915 36.8-119.2-144.0 167.2 -28.5 82.6 35.1 21 21 A E E -D 12 0B 109 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.913 34.1-173.7-109.3 140.9 -30.8 82.7 32.1 22 22 A A E -D 11 0B 0 -11,-2.7 -11,-1.5 -2,-0.4 2,-0.6 -0.994 25.6-119.6-140.2 145.9 -33.9 80.5 32.4 23 23 A L E -Df 10 84B 7 60,-3.0 62,-2.5 -2,-0.3 2,-0.5 -0.732 24.6-131.0 -86.4 117.2 -36.7 79.5 30.0 24 24 A L E - f 0 85B 1 -15,-3.0 2,-0.5 -2,-0.6 62,-0.2 -0.580 35.8-170.6 -65.1 118.4 -40.2 80.5 31.2 25 25 A D > + 0 0 14 60,-2.5 3,-1.7 -2,-0.5 62,-0.3 -0.836 28.6 179.3-125.5 98.6 -41.8 77.2 30.6 26 26 A T T 3 S+ 0 0 1 -2,-0.5 -1,-0.1 1,-0.3 98,-0.1 0.718 86.0 64.0 -66.4 -19.2 -45.6 76.8 30.9 27 27 A G T 3 S+ 0 0 23 96,-0.1 2,-0.5 81,-0.1 -1,-0.3 0.342 90.5 82.6 -86.2 8.9 -45.2 73.1 30.1 28 28 A A < - 0 0 18 -3,-1.7 59,-3.6 57,-0.2 60,-0.2 -0.960 55.5-168.2-117.8 127.2 -43.2 72.5 33.3 29 29 A D S S+ 0 0 54 -2,-0.5 59,-1.4 57,-0.3 2,-0.2 0.799 79.5 40.9 -76.5 -31.3 -44.9 71.9 36.6 30 30 A D S S- 0 0 50 57,-0.2 2,-0.5 58,-0.1 57,-0.2 -0.640 83.0-114.2-115.0 171.2 -41.5 72.4 38.3 31 31 A T - 0 0 0 43,-0.4 45,-2.3 -2,-0.2 2,-0.5 -0.923 33.7-173.7-106.6 125.7 -38.4 74.6 38.1 32 32 A V E -gH 76 84B 7 52,-1.4 52,-2.4 -2,-0.5 2,-0.3 -0.955 3.3-168.4-131.1 116.3 -35.3 72.7 37.0 33 33 A L E -g 77 0B 3 43,-3.8 45,-2.8 -2,-0.5 47,-0.3 -0.761 17.2-129.1-105.2 148.3 -31.8 74.1 36.9 34 34 A E S S- 0 0 79 -2,-0.3 -1,-0.1 1,-0.2 47,-0.1 0.023 71.4 -26.2 -75.0-172.3 -28.6 72.7 35.3 35 35 A E S S+ 0 0 144 45,-0.2 2,-0.3 43,-0.1 -1,-0.2 -0.171 82.8 147.5 -46.9 117.5 -25.4 72.4 37.3 36 36 A I - 0 0 9 -3,-0.2 2,-0.5 2,-0.0 -3,-0.1 -0.971 50.2-116.9-156.1 138.6 -25.5 75.1 40.0 37 37 A N - 0 0 127 -2,-0.3 -19,-0.1 -21,-0.1 -2,-0.0 -0.684 37.8-179.9 -79.0 116.0 -24.1 75.4 43.5 38 38 A L - 0 0 15 -2,-0.5 -2,-0.0 2,-0.1 -22,-0.0 -0.985 24.3-122.9-126.6 125.5 -27.0 75.7 45.9 39 39 A P + 0 0 96 0, 0.0 2,-0.2 0, 0.0 -23,-0.0 -0.213 67.2 20.5 -62.4 150.4 -26.5 76.0 49.7 40 40 A G S S- 0 0 69 19,-0.0 2,-0.2 2,-0.0 -2,-0.1 -0.499 87.5 -55.6 98.9-164.4 -28.1 73.5 52.1 41 41 A K - 0 0 184 -2,-0.2 2,-0.3 19,-0.1 19,-0.3 -0.466 46.7-176.0-109.7-175.2 -29.6 70.0 52.1 42 42 A W - 0 0 94 -2,-0.2 17,-0.2 17,-0.1 15,-0.0 -0.919 28.3-103.0-166.8-176.3 -32.3 68.5 49.9 43 43 A K E -I 58 0B 119 15,-1.6 15,-1.0 -2,-0.3 13,-0.1 -0.996 40.3-116.3-128.7 122.2 -34.4 65.5 49.2 44 44 A P E +I 57 0B 103 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.181 41.8 170.7 -55.5 150.9 -33.6 63.3 46.2 45 45 A K E -I 56 0B 71 11,-1.8 11,-3.2 2,-0.0 2,-0.5 -0.977 27.3-141.7-162.9 149.9 -36.2 63.1 43.5 46 46 A M E -I 55 0B 125 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.978 20.9-172.9-120.3 128.1 -36.6 61.8 39.9 47 47 A I E -I 54 0B 13 7,-2.2 7,-2.8 -2,-0.5 2,-0.3 -0.832 11.3-137.1-119.0 158.0 -38.6 63.8 37.3 48 48 A G E +I 53 0B 44 -2,-0.3 2,-0.2 5,-0.3 5,-0.2 -0.740 29.2 145.7-115.0 162.7 -39.7 62.9 33.8 49 49 A G E > -I 52 0B 44 3,-1.3 3,-0.9 -2,-0.3 2,-0.5 -0.737 63.9 -34.4-160.8-153.1 -39.9 64.7 30.5 50 50 A I T 3 S+ 0 0 24 -2,-0.2 101,-1.1 1,-0.2 102,-0.9 -0.731 127.8 24.6 -86.0 129.1 -39.5 63.6 26.9 51 51 A G T 3 S- 0 0 33 -2,-0.5 102,-0.4 128,-0.3 2,-0.3 0.267 124.4 -64.4 104.6 -10.3 -36.9 60.9 26.6 52 52 A G E < S-I 49 0B 26 -3,-0.9 -3,-1.3 100,-0.1 2,-0.2 -0.815 70.5 -43.9 129.7-170.5 -37.1 59.5 30.1 53 53 A F E -I 48 0B 158 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.3 -0.657 40.0-155.5-101.7 155.5 -36.5 60.5 33.7 54 54 A I E -I 47 0B 14 -7,-2.8 -7,-2.2 -2,-0.2 2,-0.4 -0.963 18.5-123.5-128.8 146.3 -33.6 62.3 35.3 55 55 A K E +I 46 0B 166 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.734 39.4 171.2 -88.5 136.1 -32.4 62.3 38.9 56 56 A V E -I 45 0B 9 -11,-3.2 -11,-1.8 -2,-0.4 2,-0.5 -0.909 36.0-110.0-140.5 167.1 -32.2 65.7 40.6 57 57 A K E -IJ 44 77B 89 20,-2.2 20,-2.0 -2,-0.3 2,-0.7 -0.860 30.5-144.1 -99.5 132.8 -31.7 67.3 43.9 58 58 A Q E -IJ 43 76B 36 -15,-1.0 -15,-1.6 -2,-0.5 2,-0.4 -0.843 18.4-177.4-106.1 104.8 -34.8 68.9 45.4 59 59 A Y E - J 0 75B 18 16,-2.3 16,-2.6 -2,-0.7 2,-0.2 -0.806 12.5-150.3 -99.0 136.9 -34.3 72.1 47.4 60 60 A D E + 0 0 66 -2,-0.4 14,-0.2 -19,-0.3 -19,-0.1 -0.683 66.4 15.5-106.3 160.6 -37.2 73.8 49.1 61 61 A Q E S+ 0 0 152 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.942 76.5 166.8 42.5 65.9 -38.0 77.4 50.0 62 62 A I E - J 0 73B 20 11,-2.5 11,-1.4 -3,-0.2 2,-0.3 -0.945 35.4-126.5-110.1 129.1 -35.4 78.9 47.6 63 63 A L E - J 0 72B 89 -2,-0.5 -47,-0.5 9,-0.2 2,-0.4 -0.558 32.8-177.6 -74.3 137.6 -35.6 82.6 46.9 64 64 A I E - J 0 71B 0 7,-2.9 7,-2.5 -2,-0.3 2,-0.5 -0.994 17.6-158.3-138.7 140.1 -35.6 83.3 43.2 65 65 A E E -EJ 14 70B 45 -51,-2.0 -51,-2.7 -2,-0.4 2,-0.6 -0.952 8.3-176.0-124.7 112.8 -35.7 86.6 41.3 66 66 A I E > -EJ 13 69B 0 3,-2.6 3,-1.9 -2,-0.5 -53,-0.2 -0.945 68.9 -43.3-109.1 113.1 -37.0 86.5 37.7 67 67 A C T 3 S- 0 0 73 -55,-2.3 -53,-0.1 -2,-0.6 -56,-0.0 -0.463 126.4 -22.9 61.9-128.3 -36.7 89.9 36.1 68 68 A G T 3 S+ 0 0 63 -2,-0.2 2,-0.4 -3,-0.1 -1,-0.3 0.592 120.8 94.7 -89.8 -4.8 -37.8 92.4 38.8 69 69 A K E < - 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